73635
  -OEChem-04262416483D

 36 38  0     1  0  0  0  0  0999 V2000
    0.4427    0.6915   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.8655    0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.6962    0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    0.4467    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    2.9728   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7874    0.1333   -0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -0.5588   -0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2397   -1.6653    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.3724   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.5675    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.8060    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.6173   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -0.0450    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.5294   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.5695    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.8103   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    0.1257    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    0.6229    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    1.8109   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -0.3587   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354   -0.0311   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    1.8340    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -0.8149   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -2.6192    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -1.4473    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.0907    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.7846   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.7377   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    0.6319    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -0.4822   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.4795    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    2.7908   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971    0.3173    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    2.3427    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    2.3038    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    1.9271    2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73635

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
11
5
7
9
3
6
2
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.42
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.08
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.42
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 10 12 15 16 18 19 rings
6 9 13 14 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
63

> <PUBCHEM_CONFORMER_ID>
00011FA300000001

> <PUBCHEM_MMFF94_ENERGY>
73.3452

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17903347109982542154
10615611 76 18130526175024850497
10906281 52 18339369669163547636
10912923 1 18201718474569439431
11370993 144 17968949578516131625
11471102 20 18334851719375266510
11552529 35 18266465493489545923
11796584 16 15625951915431806142
12107183 9 17694789523684357235
12236239 1 18131064931490309415
12390115 104 17974302207305325780
12403259 415 17603857897294928142
12596602 18 18412830209562277307
12616971 3 18343585113963643106
12644460 14 18259698978572375146
12670546 56 18131063822961557033
12916748 109 17132114675660765663
13140716 1 18261107534851678522
13631057 29 18052248794190925447
13675066 3 17385443240968314334
14386348 63 17095523963933858079
14739800 52 17416948699392135160
14848178 96 18195521721857721824
15475509 8 18056782952842149878
15842332 3 18131056122301791655
16752209 62 16773504530350931463
17818456 19 17057534625570243714
17844677 252 18261110738348557813
1813 80 17984143652265226806
18186145 218 18408603695249267150
200 152 18341040874686243095
204376 136 18189052152267934830
20511986 3 18131057208917838129
20612939 158 18410008840849582452
20645477 70 18260536806206062294
20739085 24 18187660080569609316
21033648 144 18335692901320065468
21033648 29 17385712600037618125
21033650 10 16486713431714602242
21065201 7 15140956197541691939
22122407 14 18340216198222116513
23559900 14 15792565249694307074
268830 7 18410293601149532265
3268164 11 15985094203174754477
335352 9 18335418007198538214
341906 21 16773794758222831137
34797466 226 15267060410265579312
38570 142 18267607847505549516
474 4 18410009983136913560
5104073 3 18261391199876458874
5895379 119 16916799439502308224
6034566 193 17536889028171380812
633830 44 18342749528413836222
77492 1 18059848455125950103
8272917 22 18410289190350020678
90127 26 17749383750305060165
9981440 41 16978684630995926512

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
11.66
2.22
1.36
4.4
0.31
-0.05
4.16
-0.75
-3.06
-0.49
2.26
0.19
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.986

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$